N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propoxyethanimine

C14H15ClFN3O — CID 13376083

IUPACN-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propoxyethanimine
SMILESCCCOC/C(=N\c1ccc(F)cc1Cl)n1ccnc1
InChIInChI=1S/C14H15ClFN3O/c1-2-7-20-9-14(19-6-5-17-10-19)18-13-4-3-11(16)8-12(13)15/h3-6,8,10H,2,7,9H2,1H3/b18-14+
InChIKeyUKKLOAXHTZWCRA-NBVRZTHBSA-N
MW295.75 g/mol
LogP3.68
Rot. Bonds5

About N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propoxyethanimine

N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propoxyethanimine (PubChem CID 13376083) has the molecular formula C14H15ClFN3O and a molecular weight of 295.75 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propoxyethanimine.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propoxyethanimine
PubChem CID13376083
Molecular FormulaC14H15ClFN3O
Molecular Weight295.75 g/mol
Exact Mass295.09
IUPAC NameN-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propoxyethanimine
SMILESCCCOC/C(=N\c1ccc(F)cc1Cl)n1ccnc1
InChIInChI=1S/C14H15ClFN3O/c1-2-7-20-9-14(19-6-5-17-10-19)18-13-4-3-11(16)8-12(13)15/h3-6,8,10H,2,7,9H2,1H3/b18-14+
InChIKeyUKKLOAXHTZWCRA-NBVRZTHBSA-N
XLogP3.68
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propoxyethanimine?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propoxyethanimine (CID 13376083) is N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propoxyethanimine.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propoxyethanimine?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propoxyethanimine is CCCOC/C(=N\c1ccc(F)cc1Cl)n1ccnc1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propoxyethanimine?
The InChIKey is UKKLOAXHTZWCRA-NBVRZTHBSA-N. The full InChI is InChI=1S/C14H15ClFN3O/c1-2-7-20-9-14(19-6-5-17-10-19)18-13-4-3-11(16)8-12(13)15/h3-6,8,10H,2,7,9H2,1H3/b18-14+.
What are the key properties of N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propoxyethanimine?
N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propoxyethanimine has a molecular weight of 295.75 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propoxyethanimine is sourced from PubChem (CID 13376083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).